3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

C20H18N6O4S — CID 70855441

IUPAC3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H18N6O4S/c1-22-16(27)4-5-26-19-17(18(21)23-9-24-19)25-20(26)31-15-8-14-13(29-10-30-14)7-11(15)12-3-2-6-28-12/h2-3,6-9H,4-5,10H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyWLWDFQGMKMJKCV-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.68
Rot. Bonds6

About 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide

3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (PubChem CID 70855441) has the molecular formula C20H18N6O4S and a molecular weight of 438.47 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
PubChem CID70855441
Molecular FormulaC20H18N6O4S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C20H18N6O4S/c1-22-16(27)4-5-26-19-17(18(21)23-9-24-19)25-20(26)31-15-8-14-13(29-10-30-14)7-11(15)12-3-2-6-28-12/h2-3,6-9H,4-5,10H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyWLWDFQGMKMJKCV-UHFFFAOYSA-N
XLogP2.68
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide (CID 70855441) is 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is CNC(=O)CCn1c(Sc2cc3c(cc2-c2ccco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is WLWDFQGMKMJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S/c1-22-16(27)4-5-26-19-17(18(21)23-9-24-19)25-20(26)31-15-8-14-13(29-10-30-14)7-11(15)12-3-2-6-28-12/h2-3,6-9H,4-5,10H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 438.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 70855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).